4-N-[5-chloro-4-[4-(cyclopropylmethylamino)pyrimidin-2-yl]pyrimidin-2-yl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine

C21H30ClN7O — CID 123555013

IUPAC4-N-[5-chloro-4-[4-(cyclopropylmethylamino)pyrimidin-2-yl]pyrimidin-2-yl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine
SMILESCOCCNC1CCC(Nc2ncc(Cl)c(-c3nccc(NCC4CC4)n3)n2)CC1
InChIInChI=1S/C21H30ClN7O/c1-30-11-10-23-15-4-6-16(7-5-15)27-21-26-13-17(22)19(29-21)20-24-9-8-18(28-20)25-12-14-2-3-14/h8-9,13-16,23H,2-7,10-12H2,1H3,(H,24,25,28)(H,26,27,29)
InChIKeyKJSCMDHVGSJZDH-UHFFFAOYSA-N
MW431.97 g/mol
LogP3.37
Rot. Bonds10

About 4-N-[5-chloro-4-[4-(cyclopropylmethylamino)pyrimidin-2-yl]pyrimidin-2-yl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine

4-N-[5-chloro-4-[4-(cyclopropylmethylamino)pyrimidin-2-yl]pyrimidin-2-yl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine (PubChem CID 123555013) has the molecular formula C21H30ClN7O and a molecular weight of 431.97 g/mol. Its IUPAC name is 4-N-[5-chloro-4-[4-(cyclopropylmethylamino)pyrimidin-2-yl]pyrimidin-2-yl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[5-chloro-4-[4-(cyclopropylmethylamino)pyrimidin-2-yl]pyrimidin-2-yl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine
PubChem CID123555013
Molecular FormulaC21H30ClN7O
Molecular Weight431.97 g/mol
Exact Mass431.22
IUPAC Name4-N-[5-chloro-4-[4-(cyclopropylmethylamino)pyrimidin-2-yl]pyrimidin-2-yl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine
SMILESCOCCNC1CCC(Nc2ncc(Cl)c(-c3nccc(NCC4CC4)n3)n2)CC1
InChIInChI=1S/C21H30ClN7O/c1-30-11-10-23-15-4-6-16(7-5-15)27-21-26-13-17(22)19(29-21)20-24-9-8-18(28-20)25-12-14-2-3-14/h8-9,13-16,23H,2-7,10-12H2,1H3,(H,24,25,28)(H,26,27,29)
InChIKeyKJSCMDHVGSJZDH-UHFFFAOYSA-N
XLogP3.37
TPSA96.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.97
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-[5-chloro-4-[4-(cyclopropylmethylamino)pyrimidin-2-yl]pyrimidin-2-yl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine?
The IUPAC name of 4-N-[5-chloro-4-[4-(cyclopropylmethylamino)pyrimidin-2-yl]pyrimidin-2-yl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine (CID 123555013) is 4-N-[5-chloro-4-[4-(cyclopropylmethylamino)pyrimidin-2-yl]pyrimidin-2-yl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[5-chloro-4-[4-(cyclopropylmethylamino)pyrimidin-2-yl]pyrimidin-2-yl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[5-chloro-4-[4-(cyclopropylmethylamino)pyrimidin-2-yl]pyrimidin-2-yl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine is COCCNC1CCC(Nc2ncc(Cl)c(-c3nccc(NCC4CC4)n3)n2)CC1.
What is the InChIKey of 4-N-[5-chloro-4-[4-(cyclopropylmethylamino)pyrimidin-2-yl]pyrimidin-2-yl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine?
The InChIKey is KJSCMDHVGSJZDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClN7O/c1-30-11-10-23-15-4-6-16(7-5-15)27-21-26-13-17(22)19(29-21)20-24-9-8-18(28-20)25-12-14-2-3-14/h8-9,13-16,23H,2-7,10-12H2,1H3,(H,24,25,28)(H,26,27,29).
What are the key properties of 4-N-[5-chloro-4-[4-(cyclopropylmethylamino)pyrimidin-2-yl]pyrimidin-2-yl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine?
4-N-[5-chloro-4-[4-(cyclopropylmethylamino)pyrimidin-2-yl]pyrimidin-2-yl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine has a molecular weight of 431.97 g/mol, XLogP of 3.37, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[5-chloro-4-[4-(cyclopropylmethylamino)pyrimidin-2-yl]pyrimidin-2-yl]-1-N-(2-methoxyethyl)cyclohexane-1,4-diamine is sourced from PubChem (CID 123555013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).